butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde

C22H40O3 — CID 176553148

IUPACbutane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde
SMILESCC.CC(C)(O)CCOC(C)(C)Cc1ccc(C=O)cc1.CCCC
InChIInChI=1S/C16H24O3.C4H10.C2H6/c1-15(2,18)9-10-19-16(3,4)11-13-5-7-14(12-17)8-6-13;1-3-4-2;1-2/h5-8,12,18H,9-11H2,1-4H3;3-4H2,1-2H3;1-2H3
InChIKeyHJJQXUNSJLLGIZ-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.83
Rot. Bonds8

About butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde

butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde (PubChem CID 176553148) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde.

Molecular Properties

Compound Namebutane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde
PubChem CID176553148
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Namebutane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde
SMILESCC.CC(C)(O)CCOC(C)(C)Cc1ccc(C=O)cc1.CCCC
InChIInChI=1S/C16H24O3.C4H10.C2H6/c1-15(2,18)9-10-19-16(3,4)11-13-5-7-14(12-17)8-6-13;1-3-4-2;1-2/h5-8,12,18H,9-11H2,1-4H3;3-4H2,1-2H3;1-2H3
InChIKeyHJJQXUNSJLLGIZ-UHFFFAOYSA-N
XLogP5.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxy-2-methylpropyl)benzaldehyde
CID 105437566
4-(ethylaminomethyl)benzaldehyde
CID 87956656
2-methyl-4-[2-(4-nonylphenyl)propan-2-yloxy]butan-2-ol
CID 143490263
ethane;4-pentylbenzaldehyde
CID 143882863
4-(5-hydroxynonan-5-yl)benzaldehyde
CID 100961929
4-[4-[benzyl(methyl)amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-ol
CID 171081655
methyl 3-[4-(4-formylphenoxy)phenyl]-2,2-dimethylpropanoate
CID 176886436
4-[[3-[3-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]-2-methylphenyl]methoxy]benzaldehyde
CID 59544600
3,5-dibromo-4-(3-hydroxy-3-methylbutoxy)benzaldehyde
CID 107738170
(2-methyl-1-phenylpropan-2-yl)oxymethyl formate
CID 87065928
4-[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]benzaldehyde
CID 139245810
4-(hydroxymethyl)benzaldehyde;[4-(hydroxymethyl)phenyl]methanol
CID 157111710

Frequently Asked Questions

What is the IUPAC name of butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde?
The IUPAC name of butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde (CID 176553148) is butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde.
What is the SMILES notation for butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde?
The canonical SMILES for butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde is CC.CC(C)(O)CCOC(C)(C)Cc1ccc(C=O)cc1.CCCC.
What is the InChIKey of butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde?
The InChIKey is HJJQXUNSJLLGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3.C4H10.C2H6/c1-15(2,18)9-10-19-16(3,4)11-13-5-7-14(12-17)8-6-13;1-3-4-2;1-2/h5-8,12,18H,9-11H2,1-4H3;3-4H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde?
butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde has a molecular weight of 352.56 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;4-[2-(3-hydroxy-3-methylbutoxy)-2-methylpropyl]benzaldehyde is sourced from PubChem (CID 176553148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).